[gmx-users] why .xtc not generated in 5.1.2?

[João M. Damas]

Please see:
http://manual.gromacs.org/documentation/5.1.2/user-guide/mdp-options.html#output-control

In particular, with nstxout set to 0, the .trr will not be written. See
nstxout-compressed.

Best,
João

On Thu, Mar 3, 2016 at 4:14 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> A tpr file produced from that mdp cannot have written an xtc file with any
> version of GROMACS. You have always needed to use the appropriate mdp file
> options to write a compressed trajectory file.
>
> Mark
>
> On Thu, 3 Mar 2016 15:23 Albert <mailmd2011 at gmail.com> wrote:
>
> > Hello:
> >
> > I am using the following md.mdp file for MD production in Gromacs-5.1.2:
> >
> > integrator              = md
> > dt                      = 0.002
> > nsteps                  = 50000000
> > nstlog                  = 10000
> > nstxout                 = 0
> > nstvout                 = 0
> > nstfout                 = 0
> > nstcalcenergy           = 1000
> > nstenergy               = 1000
> >
> >
> > However, it doesn't generate either .xtc or .trr trajectory file. In my
> > Gromacs-5.0.7 it generate the .xtc trajectory...... I only need the .xtc
> > file and I don't want the .trr trajectory. I am just wondering how shall
> > we configure it in 5.1.2 correctly?
> >
> > Thank you very much
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-- 
João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
Tel:+351-214469613